6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid

C26H23ClFN7O7 — CID 11410840

IUPAC6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid
SMILESCC1(C)OC2C(COc3nc(Cl)c(F)cc3C(=O)O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1
InChIInChI=1S/C26H23ClFN7O7/c1-26(2)41-17-15(9-39-22-13(24(36)37)8-14(28)19(27)33-22)40-23(18(17)42-26)35-11-31-16-20(29-10-30-21(16)35)34-25(38)32-12-6-4-3-5-7-12/h3-8,10-11,15,17-18,23H,9H2,1-2H3,(H,36,37)(H2,29,30,32,34,38)
InChIKeyVWOXWNCVGBGZFD-UHFFFAOYSA-N
MW599.96 g/mol
LogP3.85
Rot. Bonds7

About 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid

6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid (PubChem CID 11410840) has the molecular formula C26H23ClFN7O7 and a molecular weight of 599.96 g/mol. Its IUPAC name is 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid
PubChem CID11410840
Molecular FormulaC26H23ClFN7O7
Molecular Weight599.96 g/mol
Exact Mass599.13
IUPAC Name6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid
SMILESCC1(C)OC2C(COc3nc(Cl)c(F)cc3C(=O)O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1
InChIInChI=1S/C26H23ClFN7O7/c1-26(2)41-17-15(9-39-22-13(24(36)37)8-14(28)19(27)33-22)40-23(18(17)42-26)35-11-31-16-20(29-10-30-21(16)35)34-25(38)32-12-6-4-3-5-7-12/h3-8,10-11,15,17-18,23H,9H2,1-2H3,(H,36,37)(H2,29,30,32,34,38)
InChIKeyVWOXWNCVGBGZFD-UHFFFAOYSA-N
XLogP3.85
TPSA171.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.96
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid (CID 11410840) is 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid is CC1(C)OC2C(COc3nc(Cl)c(F)cc3C(=O)O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1.
What is the InChIKey of 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid?
The InChIKey is VWOXWNCVGBGZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN7O7/c1-26(2)41-17-15(9-39-22-13(24(36)37)8-14(28)19(27)33-22)40-23(18(17)42-26)35-11-31-16-20(29-10-30-21(16)35)34-25(38)32-12-6-4-3-5-7-12/h3-8,10-11,15,17-18,23H,9H2,1-2H3,(H,36,37)(H2,29,30,32,34,38).
What are the key properties of 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid?
6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 599.96 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 11410840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).